N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide

C21H25N7O7 — CID 175107016

IUPACN-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide
SMILES[N-]=[N+]=NCCC(=O)NC(CCCN1C(=O)C=CC1=O)CCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N7O7/c22-26-24-10-8-18(30)25-16(2-1-11-27-19(31)5-6-20(27)32)7-9-23-21(33)14-3-4-15(13-29)17(12-14)28(34)35/h3-6,12,16,29H,1-2,7-11,13H2,(H,23,33)(H,25,30)
InChIKeyVAQFCWCLNMXALZ-UHFFFAOYSA-N
MW487.47 g/mol
LogP1.10
Rot. Bonds14

About N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide

N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide (PubChem CID 175107016) has the molecular formula C21H25N7O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide
PubChem CID175107016
Molecular FormulaC21H25N7O7
Molecular Weight487.47 g/mol
Exact Mass487.18
IUPAC NameN-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide
SMILES[N-]=[N+]=NCCC(=O)NC(CCCN1C(=O)C=CC1=O)CCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N7O7/c22-26-24-10-8-18(30)25-16(2-1-11-27-19(31)5-6-20(27)32)7-9-23-21(33)14-3-4-15(13-29)17(12-14)28(34)35/h3-6,12,16,29H,1-2,7-11,13H2,(H,23,33)(H,25,30)
InChIKeyVAQFCWCLNMXALZ-UHFFFAOYSA-N
XLogP1.10
TPSA207.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide?
The IUPAC name of N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide (CID 175107016) is N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide?
The canonical SMILES for N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide is [N-]=[N+]=NCCC(=O)NC(CCCN1C(=O)C=CC1=O)CCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide?
The InChIKey is VAQFCWCLNMXALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O7/c22-26-24-10-8-18(30)25-16(2-1-11-27-19(31)5-6-20(27)32)7-9-23-21(33)14-3-4-15(13-29)17(12-14)28(34)35/h3-6,12,16,29H,1-2,7-11,13H2,(H,23,33)(H,25,30).
What are the key properties of N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide?
N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide has a molecular weight of 487.47 g/mol, XLogP of 1.10, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-azidopropanoylamino)-6-(2,5-dioxopyrrol-1-yl)hexyl]-4-(hydroxymethyl)-3-nitrobenzamide is sourced from PubChem (CID 175107016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).